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ART0380

CAT: 1568-C02002-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1568-C02002-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2267316-76-5
Synonyms
IACS-030380
SKU
C02002-5mg
Target
ATM/ATR
Applications
PI3K/Akt/mTOR
Additionnal Information
ART0380 (IACS-030380) is a potent and selective, orally bioavailable inhibitor of ATR kinase, with an IC50 of 51.7 nM effectively inhibiting the enzyme activity of the ATR-ATRIP complex. It functions as an ATP-competitive inhibitor, binding to the ATP pocket of ATR, where ATP would typically bind. It interacts with the hinge through its morpholine oxygen and occupies the ribose pocket with a sulfoximine group. It also exhibits antitumor activity.

Chemical Information

4-[4-[(cyclopropyl-methyl-oxo-lambda6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine
CAS Number2267316-76-5
PubChem CID137417724
IUPAC Name4-[4-[(cyclopropyl-methyl-oxo-lambda6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine
Molecular FormulaC18H24N6O2S
Molecular Weight388.5
XLogP1.9
Topological Polar Surface Area115
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity635
SMILES
C[C@@H]1COCCN1C2=NC(=NC(=C2)N=S(=O)(C)C3CC3)C4=CC(=NC=C4)N
InChI
InChI=1S/C18H24N6O2S/c1-12-11-26-8-7-24(12)17-10-16(23-27(2,25)14-3-4-14)21-18(22-17)13-5-6-20-15(19)9-13/h5-6,9-10,12,14H,3-4,7-8,11H2,1-2H3,(H2,19,20)/t12-,27?/m1/s1
InChIKey
JHPDHYAMSPMBIF-ZJGDTTMNSA-N
Chemical Structure
2D Structure
2D structure of 4-[4-[(cyclopropyl-methyl-oxo-lambda6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyridin-2-amine
CAS: 2267316-76-5
CID: 137417724
Formula: C18H24N6O2S
MW: 388.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight388.5
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass388.16814520
Monoisotopic Mass388.16814520
Topological Polar Surface Area115 Ų
Heavy Atom Count27
Formal Charge0
Complexity635
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA3712-1ART0380
GTR19240798-01(S) -ART0380
HY-157941A-01(R, R) -ART0380

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